6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C26H21ClN8O9S3 — CID 136634101

About 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136634101) has the molecular formula C26H21ClN8O9S3 and a molecular weight of 721.15 g/mol. Its IUPAC name is 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136634101
• Molecular Formula: C26H21ClN8O9S3
• Molecular Weight: 721.15 g/mol
• Exact Mass: 720.03
• IUPAC Name: 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)cc(O)c45)c(S(=O)(=O)O)c3)n2)cc1
• InChI: InChI=1S/C26H21ClN8O9S3/c1-45(37,38)16-6-3-14(4-7-16)29-25-31-24(27)32-26(33-25)30-15-5-9-19(21(11-15)47(42,43)44)34-35-23-18(28)8-2-13-10-17(46(39,40)41)12-20(36)22(13)23/h2-12,36H,28H2,1H3,(H,39,40,41)(H,42,43,44)(H2,29,30,31,32,33)/b35-34+
• InChIKey: VWVYJMLQKSMDCK-XAHDOWKMSA-N
• XLogP: 4.77
• TPSA: 276.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.15
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136634101) is 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4c(N)ccc5cc(S(=O)(=O)O)cc(O)c45)c(S(=O)(=O)O)c3)n2)cc1.

What is the InChIKey of 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is VWVYJMLQKSMDCK-XAHDOWKMSA-N. The full InChI is InChI=1S/C26H21ClN8O9S3/c1-45(37,38)16-6-3-14(4-7-16)29-25-31-24(27)32-26(33-25)30-15-5-9-19(21(11-15)47(42,43)44)34-35-23-18(28)8-2-13-10-17(46(39,40)41)12-20(36)22(13)23/h2-12,36H,28H2,1H3,(H,39,40,41)(H,42,43,44)(H2,29,30,31,32,33)/b35-34+.

What are the key properties of 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 721.15 g/mol, XLogP of 4.77, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136634101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).